N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate

C88H132N12O17 — CID 158821683

IUPACN-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate
SMILESCCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(CC)CC)n1.COC(=O)CNC(=O)C[C@H](CC(C)C)N(C)C(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1.COC(=O)CNC(=O)C[C@H](CC(C)C)N(C)C(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C33H50N4O5.C28H42N4O6.C27H40N4O6/c1-6-23(7-2)22-37-28(32-29(41-4)15-12-16-30(32)42-5)20-27(36-37)33(40)35-25(18-17-24-13-10-9-11-14-24)19-31(39)34-21-26(38)8-3;1-17(2)13-20(14-25(33)29-16-26(34)38-9)31(6)28(35)21-15-22(32(30-21)19(5)18(3)4)27-23(36-7)11-10-12-24(27)37-8;1-17(2)12-19(13-24(32)28-15-25(33)37-8)30(5)27(34)20-14-21(31(29-20)16-18(3)4)26-22(35-6)10-9-11-23(26)36-7/h12,15-16,20,23-25H,6-11,13-14,17-19,21-22H2,1-5H3,(H,34,39)(H,35,40);10-12,15,17-20H,13-14,16H2,1-9H3,(H,29,33);9-11,14,17-19H,12-13,15-16H2,1-8H3,(H,28,32)/t25-;19?,20-;19-/m000/s1
InChIKeyIVYJWZFVVWRAIH-BIWCESCSSA-N
MW1630.09 g/mol
LogP13.29
Rot. Bonds43

About N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate

N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate (PubChem CID 158821683) has the molecular formula C88H132N12O17 and a molecular weight of 1630.09 g/mol. Its IUPAC name is N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate.

Molecular Properties

Compound NameN-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate
PubChem CID158821683
Molecular FormulaC88H132N12O17
Molecular Weight1630.09 g/mol
Exact Mass1628.98
IUPAC NameN-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate
SMILESCCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(CC)CC)n1.COC(=O)CNC(=O)C[C@H](CC(C)C)N(C)C(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1.COC(=O)CNC(=O)C[C@H](CC(C)C)N(C)C(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C33H50N4O5.C28H42N4O6.C27H40N4O6/c1-6-23(7-2)22-37-28(32-29(41-4)15-12-16-30(32)42-5)20-27(36-37)33(40)35-25(18-17-24-13-10-9-11-14-24)19-31(39)34-21-26(38)8-3;1-17(2)13-20(14-25(33)29-16-26(34)38-9)31(6)28(35)21-15-22(32(30-21)19(5)18(3)4)27-23(36-7)11-10-12-24(27)37-8;1-17(2)12-19(13-24(32)28-15-25(33)37-8)30(5)27(34)20-14-21(31(29-20)16-18(3)4)26-22(35-6)10-9-11-23(26)36-7/h12,15-16,20,23-25H,6-11,13-14,17-19,21-22H2,1-5H3,(H,34,39)(H,35,40);10-12,15,17-20H,13-14,16H2,1-9H3,(H,29,33);9-11,14,17-19H,12-13,15-16H2,1-8H3,(H,28,32)/t25-;19?,20-;19-/m000/s1
InChIKeyIVYJWZFVVWRAIH-BIWCESCSSA-N
XLogP13.29
TPSA335.53 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds43
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.09
LogP ≤ 513.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate?
The IUPAC name of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate (CID 158821683) is N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate.
What is the SMILES notation for N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate?
The canonical SMILES for N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate is CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(CC)CC)n1.COC(=O)CNC(=O)C[C@H](CC(C)C)N(C)C(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1.COC(=O)CNC(=O)C[C@H](CC(C)C)N(C)C(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.
What is the InChIKey of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate?
The InChIKey is IVYJWZFVVWRAIH-BIWCESCSSA-N. The full InChI is InChI=1S/C33H50N4O5.C28H42N4O6.C27H40N4O6/c1-6-23(7-2)22-37-28(32-29(41-4)15-12-16-30(32)42-5)20-27(36-37)33(40)35-25(18-17-24-13-10-9-11-14-24)19-31(39)34-21-26(38)8-3;1-17(2)13-20(14-25(33)29-16-26(34)38-9)31(6)28(35)21-15-22(32(30-21)19(5)18(3)4)27-23(36-7)11-10-12-24(27)37-8;1-17(2)12-19(13-24(32)28-15-25(33)37-8)30(5)27(34)20-14-21(31(29-20)16-18(3)4)26-22(35-6)10-9-11-23(26)36-7/h12,15-16,20,23-25H,6-11,13-14,17-19,21-22H2,1-5H3,(H,34,39)(H,35,40);10-12,15,17-20H,13-14,16H2,1-9H3,(H,29,33);9-11,14,17-19H,12-13,15-16H2,1-8H3,(H,28,32)/t25-;19?,20-;19-/m000/s1.
What are the key properties of N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate?
N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate has a molecular weight of 1630.09 g/mol, XLogP of 13.29, 43 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate;methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]-methylamino]-5-methylhexanoyl]amino]acetate is sourced from PubChem (CID 158821683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).